9E8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N7	C7	sing	1.46Å	1.46Å
N7	C8	sing	1.35Å	1.38Å
C7	C	sing	1.53Å	1.53Å
C11	C10	doub	1.38Å	1.40Å	Aromatic
C11	C12	sing	1.39Å	1.42Å	Aromatic
N8	C8	sing	1.35Å	1.42Å
N8	C12	sing	1.40Å	1.43Å
C8	O8	doub	1.22Å	1.27Å
C10	C13	sing	1.38Å	1.42Å	Aromatic
C12	C14	doub	1.39Å	1.43Å	Aromatic
C	C4	sing	1.51Å	1.49Å
C13	CL1	sing	1.74Å	1.71Å
C13	C15	doub	1.38Å	1.40Å	Aromatic
C14	C15	sing	1.38Å	1.39Å	Aromatic
C4	C3	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.40Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C2	C1	doub	1.38Å	1.41Å	Aromatic
C6	C1	sing	1.38Å	1.41Å	Aromatic
C1	S	sing	1.76Å	1.69Å
N1	S	sing	1.66Å	1.64Å
O2	S	doub	1.42Å	1.44Å
S	O1	doub	1.42Å	1.44Å
N1	H1	sing	0.97Å	1.00Å
N1	H2	sing	0.97Å	1.00Å
C2	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C15	H14	sing	1.08Å	1.08Å
N8	H15	sing	0.97Å	1.00Å
N7	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	N7	C8	122.4°	120.0°
N7	C7	C	102.7°	109.4°
N7	C7	H7	111.1°	109.5°
N7	C7	H8	111.1°	109.5°
C7	N7	H16	118.8°	120.0°
N7	C8	N8	121.3°	120.0°
N7	C8	O8	118.9°	120.0°
C8	N7	H16	118.8°	120.0°
C7	C	C4	120.6°	109.5°
C	C7	H7	111.1°	109.5°
C	C7	H8	111.1°	109.5°
C7	C	H9	106.6°	109.5°
C7	C	H10	106.6°	109.5°
C10	C11	C12	120.1°	120.0°
C11	C10	C13	120.3°	120.1°
C11	C10	H11	119.8°	120.0°
C10	C11	H12	120.0°	120.0°
C11	C12	N8	118.2°	120.1°
C11	C12	C14	117.9°	119.9°
C12	C11	H12	119.9°	120.0°
C8	N8	C12	125.7°	120.0°
N8	C8	O8	119.8°	120.0°
C8	N8	H15	117.2°	120.0°
N8	C12	C14	123.8°	120.1°
C12	N8	H15	117.2°	120.0°
C10	C13	CL1	121.8°	120.0°
C10	C13	C15	120.3°	120.1°
C13	C10	H11	119.8°	120.0°
C12	C14	C15	122.1°	119.9°
C12	C14	H13	119.0°	120.0°
C	C4	C3	123.4°	120.0°
C	C4	C5	115.6°	120.0°
C4	C	H9	106.7°	109.5°
C4	C	H10	106.7°	109.4°
CL1	C13	C15	117.9°	119.9°
C13	C15	C14	119.3°	120.1°
C13	C15	H14	120.3°	119.9°
C15	C14	H13	119.0°	120.0°
C14	C15	H14	120.4°	120.0°
C3	C4	C5	121.0°	120.0°
C4	C3	C2	117.9°	120.0°
C4	C3	H4	121.0°	120.0°
C4	C5	C6	119.9°	120.0°
C4	C5	H5	120.1°	120.0°
C3	C2	C1	123.3°	120.0°
C3	C2	H3	118.3°	119.9°
C2	C3	H4	121.0°	120.0°
C5	C6	C1	122.3°	120.0°
C6	C5	H5	120.1°	120.0°
C5	C6	H6	118.9°	120.0°
C2	C1	C6	115.5°	120.0°
C2	C1	S	122.9°	120.0°
C1	C2	H3	118.4°	120.0°
C6	C1	S	121.3°	120.0°
C1	C6	H6	118.8°	120.0°
C1	S	N1	106.9°	107.2°
C1	S	O2	106.4°	106.4°
C1	S	O1	107.4°	106.4°
N1	S	O2	110.4°	106.4°
N1	S	O1	108.1°	106.4°
S	N1	H1	109.5°	120.0°
S	N1	H2	109.4°	120.0°
O2	S	O1	117.2°	123.1°
H1	N1	H2	109.5°	119.9°
H7	C7	H8	109.5°	109.5°
H9	C	H10	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	N7	C8	H16	180.0°	180.0°
N7	C7	C	H7	118.9°	120.0°
N7	C7	C	H8	118.9°	120.0°
C7	N7	C8	N8	166.9°	180.0°
C7	N7	C8	O8	14.2°	0.0°
N7	C7	C	C4	168.5°	180.0°
N7	C7	H7	H8	123.1°	120.0°
N7	C7	C	H9	47.0°	60.0°
N7	C7	C	H10	69.9°	60.0°
C8	N7	C7	C	98.6°	180.0°
N7	C8	N8	O8	178.9°	180.0°
N7	C8	N8	C12	163.9°	175.3°
C8	N7	C7	H7	142.5°	60.0°
C8	N7	C7	H8	20.3°	60.0°
N7	C8	N8	H15	16.1°	4.6°
C7	C	C4	H9	121.6°	120.0°
C7	C	C4	H10	121.6°	120.0°
C7	C	C4	C3	25.3°	90.0°
C7	C	C4	C5	156.7°	90.0°
C	C7	H7	H8	123.1°	120.0°
C7	C	H9	H10	114.9°	120.0°
C	C7	N7	H16	81.4°	0.0°
C10	C11	C12	H12	180.0°	180.0°
C10	C11	C12	N8	177.9°	180.0°
C11	C10	C13	H11	180.0°	179.7°
C10	C11	C12	C14	1.3°	0.0°
C11	C10	C13	CL1	179.8°	179.7°
C11	C10	C13	C15	0.1°	0.3°
C11	C12	N8	C8	162.9°	35.1°
C11	C12	N8	C14	176.4°	179.9°
C12	C11	C10	C13	0.8°	0.0°
C11	C12	C14	C15	1.3°	0.2°
C12	C11	C10	H11	179.2°	179.7°
C11	C12	C14	H13	178.7°	180.0°
C11	C12	N8	H15	17.1°	144.9°
C8	N8	C12	H15	180.0°	180.0°
C8	N8	C12	C14	13.5°	145.0°
N8	C8	N7	H16	13.1°	0.0°
C12	N8	C8	O8	15.0°	4.6°
N8	C12	C14	C15	177.7°	179.7°
N8	C12	C11	H12	2.1°	0.0°
N8	C12	C14	H13	2.3°	0.0°
O8	C8	N8	H15	165.0°	175.4°
O8	C8	N7	H16	165.8°	180.0°
C10	C13	CL1	C15	180.0°	180.0°
C10	C13	C15	C14	0.1°	0.5°
C13	C10	C11	H12	179.2°	180.0°
C10	C13	C15	H14	179.9°	180.0°
C12	C14	C15	C13	0.7°	0.5°
C12	C14	C15	H13	180.0°	179.8°
C14	C12	C11	H12	178.7°	179.9°
C12	C14	C15	H14	179.3°	180.0°
C14	C12	N8	H15	166.5°	35.0°
C	C4	C3	C5	178.0°	180.0°
C	C4	C3	C2	179.5°	180.0°
C	C4	C5	C6	179.3°	179.7°
C	C4	C3	H4	0.5°	0.1°
C	C4	C5	H5	0.7°	0.0°
C4	C	C7	H7	72.5°	60.0°
C4	C	C7	H8	49.6°	60.0°
C4	C	H9	H10	115.0°	120.0°
CL1	C13	C15	C14	179.9°	179.5°
CL1	C13	C10	H11	0.2°	0.0°
CL1	C13	C15	H14	0.1°	0.0°
C13	C15	C14	H14	180.0°	179.5°
C15	C13	C10	H11	179.9°	180.0°
C13	C15	C14	H13	179.3°	179.7°
C4	C3	C2	H4	180.0°	179.9°
C3	C4	C5	C6	1.2°	0.2°
C4	C3	C2	C1	0.8°	0.0°
C4	C3	C2	H3	179.2°	179.9°
C3	C4	C5	H5	178.8°	180.0°
C3	C4	C	H9	96.3°	150.0°
C3	C4	C	H10	146.8°	30.0°
C5	C4	C3	C2	1.5°	0.0°
C4	C5	C6	H5	180.0°	179.7°
C4	C5	C6	C1	1.5°	0.6°
C5	C4	C3	H4	178.5°	180.0°
C4	C5	C6	H6	178.6°	180.0°
C5	C4	C	H9	81.8°	30.0°
C5	C4	C	H10	35.1°	150.0°
C3	C2	C1	H3	180.0°	179.9°
C3	C2	C1	C6	3.2°	0.3°
C3	C2	C1	S	177.1°	180.0°
C5	C6	C1	C2	3.5°	0.6°
C5	C6	C1	H6	180.0°	179.4°
C5	C6	C1	S	177.5°	179.7°
C2	C1	C6	S	174.0°	179.7°
C2	C1	S	N1	48.6°	90.0°
C2	C1	S	O2	166.5°	156.4°
C2	C1	S	O1	67.2°	23.5°
C1	C2	C3	H4	179.2°	179.9°
C2	C1	C6	H6	176.5°	180.0°
C6	C1	S	N1	137.8°	90.3°
C6	C1	S	O2	19.9°	23.3°
C6	C1	S	O1	106.4°	156.2°
C6	C1	C2	H3	176.8°	179.8°
C1	C6	C5	H5	178.5°	179.7°
C1	S	N1	O2	115.3°	113.6°
C1	S	N1	O1	115.3°	113.5°
C1	S	O2	O1	120.1°	122.9°
C1	S	N1	H1	180.0°	150.0°
C1	S	N1	H2	60.0°	30.3°
S	C1	C2	H3	2.9°	0.0°
S	C1	C6	H6	2.5°	0.3°
N1	S	O2	O1	124.3°	122.9°
S	N1	H1	H2	120.0°	179.7°
O2	S	N1	H1	64.7°	36.4°
O2	S	N1	H2	55.3°	143.9°
O1	S	N1	H1	64.7°	96.4°
O1	S	N1	H2	175.3°	83.3°
H3	C2	C3	H4	0.8°	0.0°
H5	C5	C6	H6	1.5°	0.3°
H7	C7	C	H9	165.9°	180.0°
H7	C7	C	H10	49.0°	60.0°
H7	C7	N7	H16	37.5°	120.0°
H8	C7	C	H9	71.9°	60.0°
H8	C7	C	H10	171.2°	180.0°
H8	C7	N7	H16	159.7°	120.0°
H11	C10	C11	H12	0.8°	0.3°
H13	C14	C15	H14	0.7°	0.2°

Release date:	2018-01-17
Definition date:	2017-05-11
Last modified:	2018-01-12
Release status:	REL
Processing site:	EBI
Derived from:	5NY3